doramapimod   

GtoPdb Ligand ID: 5668

Synonyms: BIRB 796BS | BIRB-796 | BIRB796
Compound class: Synthetic organic
Comment: Doramapimod is an allosteric p38 MAP kinase inhibitor [2-3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 80.13
Molecular weight 527.29
XLogP 5.11
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1
Isomeric SMILES O=C(Nc1cc(nn1c1ccc(cc1)C)C(C)(C)C)Nc1ccc(c2c1cccc2)OCCN1CCOCC1
InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
InChI Key MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea
International Nonproprietary Names
INN number INN
8325 doramapimod
Synonyms
BIRB 796BS | BIRB-796 | BIRB796
Database Links
CAS Registry No. 285983-48-4
ChEMBL Ligand CHEMBL103667
GtoPdb PubChem SID 178102296
PubChem CID 156422
RCSB PDB Ligand B96
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Tocris
BIRB 796
Cat. No. 5989